(S)-2-((S)-1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-17,35-bis((1H-indol-3-yl)methyl)-38-amino-8,20,32-tris(4-aminobutyl)-2-sec-butyl-29-((R)-1-hydroxyethyl)-11,26-diisobutyl-5,14,23-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxo-39-phenyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazanonatriacontane)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA5175732

PubChem CID: 168273066

Max Phase: Preclinical

Molecular Formula: C88H134N20O17

Molecular Weight: 1744.16

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O

Standard InChI: InChI=1S/C88H134N20O17/c1-12-50(6)72(87(123)108-40-26-36-71(108)85(121)98-54(10)88(124)125)106-76(112)53(9)95-78(114)64(33-20-23-37-89)100-83(119)68(42-49(4)5)102-75(111)52(8)97-82(118)69(44-57-46-93-62-31-18-16-29-59(57)62)104-79(115)65(34-21-24-38-90)99-74(110)51(7)96-81(117)67(41-48(2)3)105-86(122)73(55(11)109)107-80(116)66(35-22-25-39-91)101-84(120)70(45-58-47-94-63-32-19-17-30-60(58)63)103-77(113)61(92)43-56-27-14-13-15-28-56/h13-19,27-32,46-55,61,64-73,93-94,109H,12,20-26,33-45,89-92H2,1-11H3,(H,95,114)(H,96,117)(H,97,118)(H,98,121)(H,99,110)(H,100,119)(H,101,120)(H,102,111)(H,103,113)(H,104,115)(H,105,122)(H,106,112)(H,107,116)(H,124,125)/t50-,51-,52-,53-,54-,55+,61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1

Standard InChI Key: UEFHEOJJXQVTEU-FQESNFARSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1744.16	Molecular Weight (Monoisotopic): 1743.0236	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Monteiro ML, Lima DB, Freire KA, Nicolaski Pedron C, Magalhães EP, Silva BP, García-Jareño AB, De Oliveira CS, Nunes JVS, Marinho MM, Menezes RRPPB, Orzaéz M, Oliveira Junior VX, Martins AMC.. (2022) Rational design of a trypanocidal peptide derived from Dinoponera quadriceps venom., 241 [PMID:35933786] [10.1016/j.ejmech.2022.114624]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source